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Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Bartόk, Albert P. and Payne, Mike C. and Kondor, Risi and Csányi, Gábor (2010) Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons. Physical Review Letters, 104 (13). Art. No. 136403. ISSN 0031-9007. http://resolver.caltech.edu/CaltechAUTHORS:20100518-112340430

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Abstract

We introduce a class of interatomic potential models that can be automatically generated from data consisting of the energies and forces experienced by atoms, as derived from quantum mechanical calculations. The models do not have a fixed functional form and hence are capable of modeling complex potential energy landscapes. They are systematically improvable with more data. We apply the method to bulk crystals, and test it by calculating properties at high temperatures. Using the interatomic potential to generate the long molecular dynamics trajectories required for such calculations saves orders of magnitude in computational cost.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1103/PhysRevLett.104.136403DOIUNSPECIFIED
http://link.aps.org/doi/10.1103/PhysRevLett.104.136403PublisherUNSPECIFIED
Additional Information:© 2010 The American Physical Society. Received 1 October 2009; published 1 April 2010. The authors thank Sebastian Ahnert, Noam Bernstein, Zoubin Ghahramani, Edward Snelson, and Carl Rasmussen for discussions. A. P. B. is supported by the EPSRC. Part of the computational work was carried out on the Darwin Supercomputer of the University of Cambridge High Performance Computing Service.
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Funding AgencyGrant Number
Engineering & Physical Sciences Research Council (UK)UNSPECIFIED
Classification Code: PACS: 71.15.Nc, 31.50.-x, 34.20.Cf, 65.40.De
Record Number:CaltechAUTHORS:20100518-112340430
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20100518-112340430
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:18339
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:19 May 2010 17:36
Last Modified:18 Sep 2014 18:12

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